5-(1-{5-[2-methoxy-5-(propan-2-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 724420
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(n(cnc1c1ccccc1)C(c1nnn[nH]1)C)c1cc(ccc1OC)C(C)C
• Canonical SMILES: COc1ccc(cc1c1c(ncn1C(c1[nH]nnn1)C)c1ccccc1)C(C)C
• InChI: InChI=1S/C22H24N6O/c1-14(2)17-10-11-19(29-4)18(12-17)21-20(16-8-6-5-7-9-16)23-13-28(21)15(3)22-24-26-27-25-22/h5-15H,1-4H3,(H,24,25,26,27)
• InChIKey: MKWLDXSASIFZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{5-[2-methoxy-5-(propan-2-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{1-[5-(5-isopropyl-2-methoxyphenyl)-4-phenylimidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{1-[5-(5-isopropyl-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.9092555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.432523
• LogD (pH = 7.4): 2.7990482
• Log P: 3.6831496
• 摩尔折射率: 115.0355 cm^3
• 极化性: 45.296803 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.09
• LOG S: -6.38
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6